N-cyclopropyl-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 487827
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-24-17-4-2-3-14-9-13(12-25-18(14)17)10-22-8-7-20-16(11-22)19(23)21-15-5-6-15/h2-4,9,15-16,20H,5-8,10-12H2,1H3,(H,21,23)
• InChIKey: FJMFHOHZONMLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7301712
• LogD (pH = 7.4): 0.017940763
• Log P: 0.72669214
• 摩尔折射率: 96.1565 cm^3
• 极化性: 37.530575 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5